MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02484877

Type: Neutral
Formula: C₁₄H₁₅N₃O₇

SMILES:

O1C(COC(=O)C)C(OC(=O)C)CC1N1C(=CC(=O)NC1=O)C#N

InChI:

InChI=1/C14H15N3O7/c1-7(18)22-6-11-10(23-8(2)19)4-13(24-11)17-9(5-15)3-12(20)16-14(17)21/h3,10-11,13H,4,6H2,1-2H3,(H,16,20,21)/t10-,11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8881 kcal/mol

Physical Properties
Molecular Weight: 337.288 g/mol	logS: -2.18827	SlogP: -0.444516	Reactive groups: 0

Topological Properties
Globularity: 0.206368	Sterimol/B1: 2.11749	Sterimol/B2: 3.84626	Sterimol/B3: 5.48092
Sterimol/B4: 10.1645	Sterimol/L: 13.8955

Surface and Volume Properties
Accessible surface: 565.484	Positive charged surface: 323.878	Negative charged surface: 241.606	Volume: 285.375
Hydrophobic surface: 301.47	Hydrophilic surface: 264.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.